#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/03/2200397.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2200397_Fobs
loop_
_publ_author_name
'Zheng, Zhiping'
'Selby, Hugh D.'
'Roland, Bryan K.'
_publ_section_title
;
 The first `hexaaqua-' complex of the [Re~6~Se~8~]^2+^ cluster core,
 [Re~6~Se~8~(OH)~2~(H~2~O)~4~]·12H~2~O
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i77
_journal_page_last               i79
_journal_volume                  57
_journal_year                    2001
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   15.1655
_cell_length_b                   15.1655
_cell_length_c                   11.0678
_exptl_crystal_F_000             2598.00
_reflns_d_resolution_high        0.6799
_[local]_cod_data_source_file    bt6069Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' zz521m in R-3m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            1411.56
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
-1 2 0 931260.44 853836.75 14789.21 o
0 3 0 201.97 725.06 193.86 o
-2 4 0 9231.41 8319.96 403.54 o
-1 5 0 19730.92 20741.82 523.34 o
-3 6 0 69343.09 63926.23 1309.15 o
0 6 0 432148.19 446681.97 6933.51 o
-2 7 0 58695.38 61048.75 919.78 o
-4 8 0 53911.71 54394.68 1380.67 o
-1 8 0 23814.59 26877.31 612.95 o
-3 9 0 23118.04 23104.35 637.49 o
0 9 0 66667.08 65498.88 1640.89 o
-5 10 0 702641.81 700602.38 11982.85 o
-2 10 0 15117.81 14521.22 513.20 o
-4 11 0 444835.69 435102.53 5337.74 o
-1 11 0 48328.16 51626.12 1179.15 o
-6 12 0 1477860.25 1461360.25 24472.96 o
-3 12 0 1887.25 1200.55 425.32 o
0 12 0 179461.70 181636.77 4123.77 o
-5 13 0 288820.31 289054.16 3911.35 o
-2 13 0 17532.49 17366.73 847.07 o
-7 14 0 219971.89 215251.20 4419.35 o
-4 14 0 1703.86 593.29 509.63 o
-1 14 0 5712.44 2972.15 684.38 o
-6 15 0 1534.59 693.00 554.54 o
-3 15 0 10397.07 10553.17 847.45 o
0 15 0 21669.70 14387.71 1499.57 o
-8 16 0 83.35 -530.94 783.89 o
-5 16 0 37885.63 39596.71 1365.87 o
-2 16 0 16604.29 15752.99 1081.09 o
-7 17 0 23154.35 22239.86 1031.54 o
-4 17 0 14800.93 11471.78 960.84 o
-1 17 0 221326.16 219779.98 4233.12 o
-9 18 0 5469.02 3828.48 1190.72 o
-6 18 0 78780.91 82992.81 2342.17 o
-3 18 0 8588.56 5132.94 1055.62 o
0 18 0 400239.50 397603.97 11960.27 o
-8 19 0 5320.38 4722.96 1051.81 o
-5 19 0 9464.33 8580.06 1159.51 o
-2 19 0 116174.52 126018.68 3444.52 o
-10 20 0 14340.53 12698.35 2723.65 o
-7 20 0 4515.64 3765.23 1325.72 o
-4 20 0 562.48 -1129.80 1244.95 o
-9 21 0 14588.34 13428.79 1659.83 o
-6 21 0 1452.42 2849.04 1452.01 o
-11 22 0 174535.23 190675.20 7338.61 o
-8 22 0 4377.06 4786.41 1641.41 o
-1 1 1 1210232.13 1095179.25 19883.06 o
0 2 1 287625.56 312746.44 4439.03 o
-2 3 1 17478.77 26286.51 420.43 o
-4 4 1 76987.05 85479.68 1862.51 o
-1 4 1 125586.70 138101.81 1643.28 o
-3 5 1 13859.71 15040.35 429.18 o
0 5 1 1480321.50 1519495.13 22677.01 o
-5 6 1 1867.91 1750.71 207.24 o
-2 6 1 206769.97 207738.98 2443.41 o
-7 7 1 1533.47 1568.64 339.24 o
-4 7 1 30760.46 31633.93 618.81 o
-1 7 1 916253.69 934751.00 10265.86 o
-6 8 1 176.32 -234.61 234.61 o
-3 8 1 66251.57 62828.26 1001.09 o
0 8 1 95837.20 95893.84 1995.94 o
-8 9 1 18.39 -105.23 258.11 o
-5 9 1 9948.75 11154.48 549.03 o
-2 9 1 21577.93 22187.32 755.13 o
-10 10 1 157853.59 149514.80 3172.60 o
-7 10 1 3489.87 3715.67 380.85 o
-4 10 1 233057.08 222052.67 2908.87 o
-1 10 1 5040.77 4410.60 379.33 o
-9 11 1 44176.29 47120.41 1183.46 o
-6 11 1 586016.38 559833.75 6922.31 o
-3 11 1 19811.02 21244.86 701.87 o
0 11 1 9142.44 7488.24 789.14 o
-11 12 1 585740.25 568014.44 7351.96 o
-8 12 1 97476.13 95754.24 1661.50 o
-5 12 1 509567.50 498003.38 6280.64 o
-2 12 1 8732.26 8156.16 589.29 o
-13 13 1 392149.19 391731.09 8413.33 o
-10 13 1 28134.95 27120.25 1002.02 o
-7 13 1 369336.25 359646.22 4734.40 o
-4 13 1 850.08 444.12 457.26 o
-1 13 1 2634.66 2121.65 565.94 o
-12 14 1 54214.04 57257.38 1588.66 o
-9 14 1 2582.99 1326.58 497.06 o
-6 14 1 26659.04 26066.95 916.37 o
-3 14 1 664.69 -368.46 531.69 o
0 14 1 15.20 549.40 931.34 o
-14 15 1 243.54 -714.54 714.54 o
-11 15 1 467.94 -587.17 587.17 o
-8 15 1 85.21 -499.88 499.88 o
-5 15 1 42302.32 43825.03 1277.60 o
-2 15 1 27.29 -617.57 617.57 o
-16 16 1 97934.02 102876.55 3814.96 o
-13 16 1 11017.23 10895.33 955.79 o
-10 16 1 6016.19 4572.03 693.10 o
-7 16 1 48135.83 51250.13 1409.45 o
-4 16 1 75875.34 82810.07 2073.15 o
-1 16 1 14240.62 12926.58 1105.39 o
-15 17 1 14141.92 12073.24 1173.14 o
-12 17 1 1807.59 748.57 790.68 o
-9 17 1 31.74 -665.06 665.06 o
-6 17 1 375292.97 365082.59 5368.83 o
-3 17 1 15314.26 15389.52 1114.19 o
0 17 1 213703.80 220577.41 6086.85 o
-17 18 1 170696.11 172301.02 4091.10 o
-14 18 1 407.68 -94.95 960.70 o
-11 18 1 1967.53 1106.98 780.32 o
-8 18 1 62388.27 64760.76 2394.15 o
-5 18 1 268017.00 262655.72 4559.66 o
-2 18 1 62947.73 67943.66 2393.82 o
-19 19 1 107711.70 116139.96 6527.45 o
-16 19 1 202.72 832.60 1134.36 o
-13 19 1 905.98 -962.37 962.37 o
-10 19 1 4470.63 4930.30 997.31 o
-7 19 1 221617.61 222273.95 4334.41 o
-4 19 1 1514.64 -891.45 1013.90 o
-1 19 1 111564.41 132067.09 4880.99 o
-18 20 1 15793.94 11878.73 1567.70 o
-15 20 1 2021.48 -1150.44 1150.44 o
-12 20 1 14.24 -787.39 1117.49 o
-9 20 1 461.64 -787.90 1074.62 o
-6 20 1 16722.09 16283.74 1505.43 o
-3 20 1 4963.21 1939.80 1418.04 o
-14 21 1 913.00 758.81 1353.91 o
-11 21 1 12915.46 9321.74 1476.05 o
-8 21 1 134.77 -814.65 1333.20 o
-5 21 1 1694.47 2286.10 1458.00 o
-13 22 1 4369.20 2764.46 2034.07 o
-10 22 1 61656.71 64041.15 3100.47 o
0 1 2 96003.20 101583.59 1714.80 o
-2 2 2 27.11 1181.55 313.52 o
-1 3 2 5335.79 6536.69 287.27 o
-3 4 2 5031.50 5208.83 321.55 o
0 4 2 485290.56 490953.88 7265.74 o
-5 5 2 399290.94 413681.31 6478.95 o
-2 5 2 148536.11 151998.05 1775.54 o
-4 6 2 49551.09 49159.53 750.23 o
-1 6 2 1594615.88 1586883.75 16782.46 o
-6 7 2 335213.91 335143.13 3591.20 o
-3 7 2 65183.05 64861.15 956.92 o
0 7 2 1548449.50 1559590.38 23444.87 o
-8 8 2 24911.79 26865.69 841.07 o
-5 8 2 2941.33 1825.10 283.12 o
-2 8 2 252567.38 256795.22 3124.51 o
-7 9 2 15667.23 14677.81 510.31 o
-4 9 2 527.79 447.21 286.28 o
-1 9 2 26297.08 27944.01 716.66 o
-9 10 2 115833.88 112723.20 1524.53 o
-6 10 2 405.95 74.22 310.60 o
-3 10 2 3778.20 3230.58 370.36 o
0 10 2 77653.83 82913.70 1983.20 o
-11 11 2 758237.56 711073.75 14032.30 o
-8 11 2 3329.72 3616.21 439.44 o
-5 11 2 38426.11 41652.55 1191.18 o
-2 11 2 4035.14 3109.00 437.32 o
-10 12 2 242871.97 229147.22 3243.48 o
-7 12 2 76614.80 79082.45 1493.51 o
-4 12 2 2100.38 155.05 420.17 o
-1 12 2 139161.33 138259.11 2282.42 o
-12 13 2 614690.94 610302.06 8939.71 o
-9 13 2 15.09 -381.17 442.66 o
-6 13 2 36538.89 37388.21 1142.88 o
-3 13 2 5627.36 5064.71 575.13 o
0 13 2 132558.50 137897.22 3752.63 o
-14 14 2 73799.43 80630.30 3106.56 o
-11 14 2 28290.45 26177.18 1099.22 o
-8 14 2 363.06 -4.00 469.20 o
-5 14 2 6169.43 5107.20 618.61 o
-2 14 2 19752.10 16050.21 927.69 o
-13 15 2 8016.25 7409.59 892.44 o
-10 15 2 798.63 249.12 574.14 o
-7 15 2 3317.84 1708.81 533.36 o
-4 15 2 85047.42 94191.66 2035.79 o
-1 15 2 1595.64 1936.07 773.70 o
-15 16 2 5625.36 4604.38 973.03 o
-12 16 2 64008.59 67594.05 2005.63 o
-9 16 2 2954.64 2847.68 690.87 o
-6 16 2 176204.83 170179.05 3022.50 o
-3 16 2 41854.48 45383.34 1555.76 o
0 16 2 1395.45 1394.33 1454.47 o
-17 17 2 21752.36 18298.70 2063.86 o
-14 17 2 971.15 -786.35 870.07 o
-11 17 2 120710.90 125306.48 3941.90 o
-8 17 2 40352.21 40443.18 1426.99 o
-5 17 2 476950.38 471220.84 7682.17 o
-2 17 2 1.59 -875.88 875.88 o
-16 18 2 131.00 1222.70 1023.59 o
-13 18 2 65453.01 67998.55 2250.48 o
-10 18 2 31939.13 31312.41 1410.69 o
-7 18 2 394359.66 394912.53 6400.61 o
-4 18 2 75059.81 79996.94 2400.06 o
-1 18 2 29061.01 32046.68 1796.89 o
-18 19 2 14653.29 13806.76 1520.55 o
-15 19 2 3465.23 1282.51 1112.68 o
-12 19 2 66114.63 68557.52 2370.86 o
-9 19 2 15768.83 15951.46 1218.96 o
-6 19 2 266152.81 268744.91 4879.41 o
-3 19 2 3142.98 587.99 1215.66 o
0 19 2 7578.94 3837.36 2766.29 o
-17 20 2 3085.66 1433.52 1308.41 o
-14 20 2 1124.96 -219.81 1185.56 o
-11 20 2 580.34 -1082.15 1082.15 o
-8 20 2 44625.03 43427.41 2289.85 o
-5 20 2 2786.78 -600.59 1202.71 o
-2 20 2 52.57 -1448.01 1448.01 o
-16 21 2 36294.29 40308.52 2350.53 o
-13 21 2 2918.69 2045.80 1397.12 o
-10 21 2 693.27 -1374.71 1374.71 o
-7 21 2 61.89 -45.30 1335.99 o
-12 22 2 37.78 -1538.54 1538.54 o
-9 22 2 5774.82 6367.31 2505.09 o
0 0 3 43620.44 41876.78 1639.77 o
-1 2 3 13195.92 18197.86 445.94 o
-3 3 3 3666.81 4528.59 436.68 o
0 3 3 92417.37 101589.56 1817.99 o
-2 4 3 1849.52 733.16 216.26 o
-4 5 3 791970.88 766316.31 8133.49 o
-1 5 3 190076.84 197636.38 2244.36 o
-6 6 3 1992507.75 1911018.38 29951.05 o
-3 6 3 133.69 717.43 264.72 o
0 6 3 896859.94 929688.06 14146.07 o
-5 7 3 491220.47 493064.22 5600.25 o
-2 7 3 186928.64 194062.83 2311.72 o
-7 8 3 286306.63 277126.47 3280.59 o
-4 8 3 10065.70 9124.86 362.93 o
-1 8 3 97683.26 97156.65 1365.83 o
-9 9 3 69.46 289.19 494.65 o
-6 9 3 2223.98 2440.82 342.34 o
-3 9 3 32460.78 32911.72 753.89 o
0 9 3 30916.71 32881.64 1168.31 o
-8 10 3 1458.75 656.65 360.52 o
-5 10 3 11263.69 11645.82 559.81 o
-2 10 3 8425.91 8371.12 486.61 o
-10 11 3 151238.41 148831.28 2161.46 o
-7 11 3 21444.80 23831.22 777.48 o
-4 11 3 3109.40 1966.71 406.78 o
-1 11 3 390233.84 391863.31 4967.50 o
-12 12 3 460325.50 447023.13 11569.47 o
-9 12 3 13518.80 11281.71 664.87 o
-6 12 3 39578.75 45077.33 1131.95 o
-3 12 3 117.45 -437.24 437.24 o
0 12 3 948185.94 976743.63 17828.84 o
-11 13 3 65632.43 67942.57 1784.08 o
-8 13 3 877.70 519.69 477.59 o
-5 13 3 1901.07 1080.94 471.38 o
-2 13 3 204648.89 203257.02 3118.11 o
-13 14 3 31231.20 27334.43 1389.82 o
-10 14 3 9488.53 9705.54 789.39 o
-7 14 3 779.12 99.66 524.35 o
-4 14 3 45.92 -544.59 544.59 o
-1 14 3 121743.88 128311.80 2553.58 o
-15 15 3 2215.77 1364.38 1251.06 o
-12 15 3 12825.75 11138.43 1104.67 o
-9 15 3 8305.61 7504.63 741.13 o
-6 15 3 277.27 33.26 615.62 o
-3 15 3 312.49 329.07 697.11 o
0 15 3 3477.58 442.92 1254.98 o
-14 16 3 5370.85 5507.11 984.25 o
-11 16 3 230904.25 224210.55 3994.29 o
-8 16 3 1316.14 358.28 667.55 o
-5 16 3 85799.84 95645.56 2313.28 o
-2 16 3 470.01 -398.67 801.66 o
-16 17 3 5044.24 4255.14 1084.45 o
-13 17 3 164603.55 157736.41 3455.76 o
-10 17 3 209973.33 207045.25 3663.30 o
-7 17 3 70546.16 74516.62 1995.29 o
-4 17 3 65960.32 71509.90 2203.08 o
-1 17 3 5685.86 2053.68 1118.05 o
-18 18 3 10173.58 9903.44 2008.24 o
-15 18 3 3.17 1411.10 1059.22 o
-12 18 3 500355.78 509618.81 8566.83 o
-9 18 3 1870.57 946.40 884.08 o
-6 18 3 227057.39 231107.73 4297.46 o
-3 18 3 1944.63 1000.18 1136.23 o
0 18 3 12304.33 9204.90 2203.51 o
-17 19 3 3157.76 2179.04 1266.33 o
-14 19 3 63524.18 64076.97 2466.31 o
-11 19 3 98278.15 105736.63 3012.54 o
-8 19 3 33052.50 34046.66 1704.58 o
-5 19 3 23614.04 22426.37 1882.21 o
-2 19 3 300.42 -1041.18 1359.11 o
-16 20 3 2964.02 814.68 1302.36 o
-13 20 3 52665.12 54523.52 2370.58 o
-10 20 3 17.26 -1131.61 1131.61 o
-7 20 3 17024.48 15461.99 1729.36 o
-4 20 3 11197.38 10848.63 1579.31 o
-15 21 3 3908.86 1722.49 1426.12 o
-12 21 3 2084.48 1607.99 1342.35 o
-9 21 3 1465.22 -1328.73 1328.73 o
-6 21 3 21113.19 20840.34 1989.44 o
-1 1 4 813416.69 844630.63 12843.40 o
0 2 4 7965.12 8520.04 494.95 o
-2 3 4 2187.28 3210.72 474.95 o
-4 4 4 254275.31 254202.41 4671.92 o
-1 4 4 28692.53 28179.30 643.33 o
-3 5 4 112362.84 116897.81 1627.12 o
0 5 4 81417.86 78534.73 1725.05 o
-5 6 4 1329472.38 1324830.75 14569.43 o
-2 6 4 3721.21 2960.29 307.99 o
-7 7 4 1169134.25 1138045.25 17386.61 o
-4 7 4 49183.34 48818.16 987.91 o
-1 7 4 6573.67 7255.66 383.87 o
-6 8 4 189063.20 179307.36 2182.49 o
-3 8 4 10182.65 8832.00 413.45 o
0 8 4 1098.60 157.92 436.19 o
-8 9 4 15826.34 16145.43 630.93 o
-5 9 4 47993.10 52562.65 993.11 o
-2 9 4 17826.29 16966.28 568.02 o
-10 10 4 17895.77 18141.47 1106.76 o
-7 10 4 15873.91 15393.84 649.94 o
-4 10 4 32752.93 34949.38 903.94 o
-1 10 4 58517.76 63721.73 1294.75 o
-9 11 4 5640.67 3904.71 521.20 o
-6 11 4 314462.16 314027.09 4291.65 o
-3 11 4 5662.80 3948.09 467.11 o
0 11 4 795995.88 804708.81 13985.98 o
-11 12 4 6411.45 4950.90 723.02 o
-8 12 4 16389.59 16550.41 765.13 o
-5 12 4 286394.41 281732.81 3969.63 o
-2 12 4 195692.66 197434.77 3017.34 o
-13 13 4 6551.00 4278.70 1213.73 o
-10 13 4 14602.90 13836.12 851.39 o
-7 13 4 255500.06 252257.34 3893.60 o
-4 13 4 3361.24 2476.56 609.96 o
-1 13 4 479420.31 486615.66 6963.69 o
-12 14 4 961.31 994.89 684.84 o
-9 14 4 32.82 -569.21 569.21 o
-6 14 4 9851.53 9125.35 743.35 o
-3 14 4 23930.22 22348.02 1100.27 o
0 14 4 43826.24 44150.91 2477.54 o
-14 15 4 1392.82 169.98 853.33 o
-11 15 4 64455.83 68227.63 2016.47 o
-8 15 4 709.84 336.05 628.62 o
-5 15 4 6052.53 5311.87 781.44 o
-2 15 4 3944.66 2102.36 864.45 o
-16 16 4 19572.65 16440.30 1987.59 o
-13 16 4 21505.60 18519.12 1332.99 o
-10 16 4 181393.14 170637.83 3260.66 o
-7 16 4 12529.54 12112.30 1145.18 o
-4 16 4 7162.53 5008.38 925.27 o
-1 16 4 18123.34 18443.51 1457.27 o
-15 17 4 10590.61 7863.91 1224.59 o
-12 17 4 400147.72 388150.09 6540.56 o
-9 17 4 38720.96 40286.32 2018.08 o
-6 17 4 11413.87 9317.91 1055.54 o
-3 17 4 38.67 -965.54 965.54 o
0 17 4 130708.62 146987.14 6388.67 o
-17 18 4 121710.41 133353.33 3732.46 o
-14 18 4 62709.48 63527.03 2408.51 o
-11 18 4 298166.88 293108.56 5533.02 o
-8 18 4 3618.73 1710.93 915.89 o
-5 18 4 2619.64 -1079.91 1079.91 o
-2 18 4 20600.71 14669.47 1643.68 o
-16 19 4 7690.21 6734.60 1329.69 o
-13 19 4 227511.08 221396.11 4403.29 o
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